CID 50986100

8-methyltetraphene-1,5,6,11,12-pentol

Structural Information

Molecular Formula
C19H14O5
SMILES
CC1=CC2=CC(=C3C(=C2C(=C1)O)C(=C4C=CC=C(C4=C3O)O)O)O
InChI
InChI=1S/C19H14O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-24H,1H3
InChIKey
QJAAWKOYOVZDJF-UHFFFAOYSA-N
Compound name
3-methylbenzo[a]anthracene-1,6,7,8,12-pentol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

322.08414 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09142 171.4
[M+Na]+ 345.07336 183.4
[M-H]- 321.07686 173.4
[M+NH4]+ 340.11796 186.4
[M+K]+ 361.04730 177.3
[M+H-H2O]+ 305.08140 165.0
[M+HCOO]- 367.08234 186.0
[M+CH3COO]- 381.09799 182.2
[M+Na-2H]- 343.05881 177.0
[M]+ 322.08359 173.9
[M]- 322.08469 173.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.